(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-N-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 560441
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)NCc1c(C)cccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)NCc1ccccc1C)O
• InChI: InChI=1S/C19H29N3O3/c1-14-4-2-3-5-15(14)13-21-18(24)22-9-6-19(7-10-22)16(23)12-17(19)25-11-8-20/h2-5,16-17,23H,6-13,20H2,1H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: YLEWDXXURNNLHW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-1-(2-aminoethoxy)-3-hydroxy-N-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1S,3R)-1-(2-aminoethoxy)-3-hydroxy-N-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1S*,3R*)-1-(2-aminoethoxy)-3-hydroxy-N-(2-methylbenzyl)-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.572521
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7079692
• LogD (pH = 7.4): -1.7319599
• Log P: 0.27509052
• 摩尔折射率: 97.1394 cm^3
• 极化性: 37.918648 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.51
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5